1-[(1S,5R)-6-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 790792
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)C
• InChI: InChI=1S/C18H24N2O2/c1-12-4-5-13(2)17(8-12)18(22)20-10-15-6-7-16(20)11-19(9-15)14(3)21/h4-5,8,15-16H,6-7,9-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: AZLBJCVCSSISMR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9421806
• LogD (pH = 7.4): 1.9421811
• Log P: 1.9421811
• 摩尔折射率: 87.1549 cm^3
• 极化性: 33.013935 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1